ITCMDBv1
IngredientID 40457

Glutinol

C30H50O

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Herb: 9Ingredient: 1Target: 3Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40457
Core Entity Id
83468
Source Entity Count
1
Preferred Name
Glutinol
Name En
Pubchem Id
12309493
Smiles Canonical
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
HFSACQSILLSUII-ISSAZSKYSA-N
Inchi
InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C
Cas Id
545-24-4
Ob Score
17.1799
Mol Logp
8.1689
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.3870
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Glutinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,6As,6As,6Br,8Ar,12Ar,14Ar,14Bs)-4,4,6A,6B,8A,11,11,14A-Octamethyl-1,2,3,6,6A,7,8,9,10,12,12A,13,14,14B-Tetradecahydropicen-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glutinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glutinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glutinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
赤杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Alder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3beta-hydroxy-5-glutinene
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxy-5-glutinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxyglutin-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxyglutin-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Glutinen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Glutinen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
545-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63462
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63462
Role
alias
Source
HERB_v2
Preferred
No
Name
D:B-Friedoolean-5-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D:B-Friedoolean-5-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Alnusenol
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Alnusenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
glut-5-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
glut-5-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
glutin-5-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
glutin-5-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
glutinol
Role
alias
Source
TCMBank
Preferred
No
Name
glutinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
glutinol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,6As,6As,6Br,8Ar,12Ar,14Ar,14Bs)-4,4,6A,6B,8A,11,11,14A-Octamethyl-1,2,3,6,6A,7,8,9,10,12,12A,13,14,14B-Tetradecahydropicen-3-Ol赤杨CHI YANGJapanese Alder3beta-hydroxy-5-glutinene3beta-hydroxyglutin-5-ene5-Glutinen-3-ol545-24-4CHEBI:63462D:B-Friedoolean-5-en-3beta-olepi-Alnusenolglut-5-en-3beta-olglutin-5-en-3beta-ol

Cross References

Trusted external identifiers retained for this final record.

Cas
545-24-4
Herb
HBIN009679HBIN015531HBIN028067
Npass
NPC106364
Tcmid
25654368768785
Tcmsp
MOL007299MOL007889
Sym Map
SMIT08764SMIT09246
Tcm Id
200922009320094
Pub Chem
123094939932254
Tcmbank
TCMBANKIN001125TCMBANKIN003865TCMBANKIN043875TCMBANKIN059638
Etcm Ingredient
glutinol
Itcmdb Generated
ITX-INGREDIENT-62D1125184B4ITX-INGREDIENT-7AA05BABC0AEITX-INGREDIENT-D686D5D921EF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
Mol Wt
426.7290000000002
Cas Id
545-24-4
Smiles
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C
Mol Log P
8.168900000000008
Version
v1,v2
In Ch Ikey
HFSACQSILLSUII-ISSAZSKYSA-N
Ob Score
17.17987517.1798750217.189.7429.7424907029.7424919.742491;17.179875
Suppress
0
Tcm Name
赤杨
Tcm Name2
CHI YANG
Mol2 Path
/TCM_database/2007_3d_all/08788.mol2
Reference
6, 611, 2575, 5316
Num Hdonors
1
Tcm Name En
Japanese Alder
Drug Likeness
0.387
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C
Molecule Weight
426.8
Canonical Smiles
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C
Herb Alias Names
glutinol545-24-4epi-Alnusenolglut-5-en-3beta-olD:B-Friedoolean-5-en-3beta-ol5-Glutinen-3-ol3beta-hydroxy-5-glutineneglutin-5-en-3beta-ol3beta-hydroxyglutin-5-eneCHEBI:63462
Molecular Weight
426.390
Molecular Weight
426.72
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.656
Quantitative Estimate Of Drug Likeness（Qed）
0.387